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BDBM323391 US9630956, Compound I-128

SMILES: CCC(CC)n1cc(ccc1=O)-c1cnc(N)c(n1)-c1cc(no1)-c1ccc(CNC2CC2)cc1F

InChI Key: InChIKey=XVKZNFVRONOPNI-UHFFFAOYSA-N

Data: 1 KI

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   Substructure
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 323391   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))		BDBM323391
PNG
(US9630956, Compound I-128)
Show SMILES CCC(CC)n1cc(ccc1=O)-c1cnc(N)c(n1)-c1cc(no1)-c1ccc(CNC2CC2)cc1F
Show InChI InChI=1S/C27H29FN6O2/c1-3-19(4-2)34-15-17(6-10-25(34)35)23-14-31-27(29)26(32-23)24-12-22(33-36-24)20-9-5-16(11-21(20)28)13-30-18-7-8-18/h5-6,9-12,14-15,18-19,30H,3-4,7-8,13H2,1-2H3,(H2,29,31)
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<5n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Incorporated

US Patent


Assay Description
Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixtu...

US Patent US9630956 (2017)


BindingDB Entry DOI: 10.7270/Q2X63Q2S
More data for this
Ligand-Target Pair